Predicted and experimental rotational constants as well as predicted xyz structure files of bromo- and chloropropanols

We provide predicted and experimental rotational constants as well as predicted xyz structure files of bromo- and chloropropanols. The experimental rotational fits can be found in the corresponding fits folder and always end with _form.out. A file labeled 1_35Cl_g_primeG_form.out, for example, corresponds to the g'G conformer of 1-chloropropan-2-ol for the 35Cl isotope with all other isotopes being present in their naturally most abundant forms. The nomenclature used here is related to that of a previous study (T. Goldstein, M. Snow, B. Howard, “Intramolecular hydrogen bonding in chiral alcohols: The microwave spectrum of the chloropropanols”, J. Mol. Spectrosc. 2006, 236, 1–10, DOI: 10.1016/j.jms.2005.11.010) in the following way: 2-gG'/g-ga, 2-g'G/g'-gg for 2-X-propan-1-ols and 1-gG'/m-ga, 1-g'G/h-gg for 1-X-propan-2-ols (X = Cl, Br) The xyz-files provided have been computed at the DF-CCSD(T)-F12a/VDZ-F12 level of theory. DF implies the use of density fitting. For bromine atoms, the VDZ-PP-F12 basis set was used instead. A comparison of experimental rotational, quartic distortion and nuclear quadrupole coupling constants to computed ones can be found in Microwave_Br_Overview.xlsx and Microwave_Cl_Overview.xlsx. The distortion constants have been computed using Vibrational Perturbation Theory of Second Order (VPT2). B0_Overview.xlsx provides a comparison of computed equilibrium (Be), vibrational averaged rotational (B0), and vibrational averaged rotational constants including rotational distortion effects (B0 + dist). The B0 values have also been obtained with VPT2.